3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide

C21H23BrFN5O3S — CID 58891075

IUPAC3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)ncc1Br
InChIInChI=1S/C21H23BrFN5O3S/c1-2-16(13-29)26-20-19(22)12-24-21(28-20)27-17-7-4-8-18(10-17)32(30,31)25-11-14-5-3-6-15(23)9-14/h3-10,12,16,25,29H,2,11,13H2,1H3,(H2,24,26,27,28)/t16-/m1/s1
InChIKeyAGKAZHMKZRTJOQ-MRXNPFEDSA-N
MW524.42 g/mol
LogP3.78
Rot. Bonds10

About 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide

3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 58891075) has the molecular formula C21H23BrFN5O3S and a molecular weight of 524.42 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID58891075
Molecular FormulaC21H23BrFN5O3S
Molecular Weight524.42 g/mol
Exact Mass523.07
IUPAC Name3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)ncc1Br
InChIInChI=1S/C21H23BrFN5O3S/c1-2-16(13-29)26-20-19(22)12-24-21(28-20)27-17-7-4-8-18(10-17)32(30,31)25-11-14-5-3-6-15(23)9-14/h3-10,12,16,25,29H,2,11,13H2,1H3,(H2,24,26,27,28)/t16-/m1/s1
InChIKeyAGKAZHMKZRTJOQ-MRXNPFEDSA-N
XLogP3.78
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 58891075) is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is AGKAZHMKZRTJOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23BrFN5O3S/c1-2-16(13-29)26-20-19(22)12-24-21(28-20)27-17-7-4-8-18(10-17)32(30,31)25-11-14-5-3-6-15(23)9-14/h3-10,12,16,25,29H,2,11,13H2,1H3,(H2,24,26,27,28)/t16-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 524.42 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 58891075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).